element(s): ['C', 'Fe'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7358', '0.51555145', '1.279281', '0.8026762', '0.1703805', '0.16541283', '0.04518592', '0.49285668', '0.81631433'] model name: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe'] representative atom coordinates = [[0.8026762 0.25 0.1703805 ] [0.16541283 0.25 0.04518592] [0.49285668 0.25 0.81631433]] spacegroup = 62 cell = [[5.7358, 0, 0], [0, 2.9571, 0], [0, 0, 7.3377]] ========================================= Step Time Energy fmax BFGS: 0 15:36:07 -60.154432 1.935893 BFGS: 1 15:36:07 -60.312887 1.887053 BFGS: 2 15:36:07 -60.584164 1.795413 BFGS: 3 15:36:07 -60.836456 1.699137 BFGS: 4 15:36:07 -61.069843 1.598353 BFGS: 5 15:36:08 -61.284551 1.493180 BFGS: 6 15:36:08 -61.480932 1.383735 BFGS: 7 15:36:08 -61.659434 1.270129 BFGS: 8 15:36:08 -61.820575 1.152454 BFGS: 9 15:36:08 -61.964905 1.030769 BFGS: 10 15:36:08 -62.092970 0.905087 BFGS: 11 15:36:08 -62.205263 0.775352 BFGS: 12 15:36:08 -62.302083 0.654318 BFGS: 13 15:36:08 -62.383550 0.530425 BFGS: 14 15:36:08 -62.449621 0.404046 BFGS: 15 15:36:08 -62.500183 0.379098 BFGS: 16 15:36:08 -62.535176 0.363670 BFGS: 17 15:36:08 -62.557357 0.316564 BFGS: 18 15:36:08 -62.572894 0.325418 BFGS: 19 15:36:08 -62.615934 0.403029 BFGS: 20 15:36:08 -62.636258 0.353227 BFGS: 21 15:36:08 -62.647770 0.280682 BFGS: 22 15:36:08 -62.656259 0.243503 BFGS: 23 15:36:08 -62.671468 0.227369 BFGS: 24 15:36:08 -62.692800 0.320797 BFGS: 25 15:36:08 -62.698924 0.436735 BFGS: 26 15:36:08 -62.712417 0.360559 BFGS: 27 15:36:08 -62.724634 0.299014 BFGS: 28 15:36:08 -62.741901 0.192363 BFGS: 29 15:36:08 -62.747590 0.156503 BFGS: 30 15:36:08 -62.754452 0.169824 BFGS: 31 15:36:08 -62.756818 0.186525 BFGS: 32 15:36:08 -62.764244 0.202315 BFGS: 33 15:36:08 -62.771103 0.173628 BFGS: 34 15:36:08 -62.777127 0.106056 BFGS: 35 15:36:08 -62.779970 0.096185 BFGS: 36 15:36:08 -62.781208 0.064529 BFGS: 37 15:36:08 -62.781810 0.055787 BFGS: 38 15:36:08 -62.782322 0.050653 BFGS: 39 15:36:08 -62.782763 0.056360 BFGS: 40 15:36:08 -62.783231 0.052970 BFGS: 41 15:36:08 -62.783659 0.060736 BFGS: 42 15:36:08 -62.783948 0.059211 BFGS: 43 15:36:08 -62.784136 0.053405 BFGS: 44 15:36:08 -62.784378 0.045627 BFGS: 45 15:36:08 -62.784874 0.049969 BFGS: 46 15:36:08 -62.785827 0.064739 BFGS: 47 15:36:08 -62.787155 0.068935 BFGS: 48 15:36:08 -62.788202 0.049933 BFGS: 49 15:36:08 -62.788629 0.024774 BFGS: 50 15:36:08 -62.788703 0.011539 BFGS: 51 15:36:08 -62.788723 0.004329 BFGS: 52 15:36:08 -62.788730 0.001377 BFGS: 53 15:36:08 -62.788731 0.000294 BFGS: 54 15:36:08 -62.788731 0.000062 BFGS: 55 15:36:08 -62.788731 0.000010 BFGS: 56 15:36:08 -62.788731 0.000002 BFGS: 57 15:36:08 -62.788731 0.000000 BFGS: 58 15:36:08 -62.788731 0.000000 BFGS: 59 15:36:08 -62.788731 0.000000 BFGS: 60 15:36:08 -62.788731 0.000000 Minimization converged after 60 steps. Maximum force component: 1.8534482357636214e-09 eV/Angstrom Maximum stress component: 8.785782965714033e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.77281258 0.25 0.18001124] [0.72718742 0.75 0.68001124] [0.22718742 0.75 0.81998876] [0.27281258 0.25 0.31998876] [0.18517965 0.25 0.03924642] [0.31482035 0.75 0.53924642] [0.81482035 0.75 0.96075358] [0.68517965 0.25 0.46075358] [0.50265738 0.25 0.80372309] [0.99734262 0.75 0.30372309] [0.49734262 0.75 0.19627691] [0.00265738 0.25 0.69627691]] cellpar = Cell([[5.686360911938907, -2.869725948632502e-36, 0.0], [2.1920983271743504e-36, 2.688072095690386, 0.0], [0.0, 0.0, 6.736309001729796]]) forces = [[ 5.09306351e-10 2.31931327e-31 6.54431739e-10] [-5.09306351e-10 6.62660933e-32 6.54431739e-10] [-5.09306351e-10 6.62660933e-32 -6.54431739e-10] [ 5.09306351e-10 -6.62660933e-32 -6.54431739e-10] [ 6.08029574e-10 -1.98798280e-31 1.85344824e-09] [-6.08029574e-10 3.31330467e-31 1.85344824e-09] [-6.08029574e-10 3.31330467e-32 -1.85344824e-09] [ 6.08029574e-10 6.62660933e-32 -1.85344824e-09] [-5.91580994e-10 -1.32532187e-31 1.82396026e-09] [ 5.91580994e-10 6.62660933e-32 1.82396026e-09] [ 5.91580994e-10 1.65665233e-31 -1.82396026e-09] [-5.91580994e-10 -6.62660933e-32 -1.82396026e-09]] stress = [ 5.41027781e-11 -8.78578297e-11 -6.13166069e-11 0.00000000e+00 0.00000000e+00 -6.01311061e-47] energy per atom = -5.232394270714818 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0